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[热点] 博士读完未来一定会好吗 stryry 2025-12-18 刚刚
[Vasp&Me ] [已完结]怎樣的表面需要耦極矩修正? (4/1046) joyce79928 2014-03-29 2014-04-10 13:52:36 by joyce79928
[Vasp&Me ] [已完结]杂化泛函计算不写入wavecar (9/2120) yanzilai 2014-03-20 2014-04-10 12:01:03 by mecarlos
[Abinit] [已完结]abinit 如何用剪刀差修正静态非线性响应? (0/569) 肖瑞春 2014-04-10 2014-04-10 11:23:02 by 肖瑞春
[Vasp&Me ] [已完结]如何解读OUTCAR中偶极修正的信息? (5/1526) cenwanglai 2011-06-24 2014-04-10 10:50:38 by joyce79928
[其他] [已完结]yambo安装make时出错。。 (1/2073) miaozhang 2011-11-06 2014-04-10 06:32:42 by lchchl
[Abinit] [已完结]fhi格式赝势文件的信息 (2/1024) rjj09 2013-11-23 2014-04-09 21:51:05 by 放开那位大娘
[Vasp&Me ] [已完结]用vasp计算差分电荷密度的问题请教 (2/2554) lianjiak 2014-04-09 2014-04-09 21:44:50 by lianjiak
[热点前沿 ] [已完结]MS软件打开提示错误,没出现过! (8/1358) lq6865387 2014-04-05 2014-04-09 19:36:45 by zxcheat
[Vasp&Me ] [已完结]DFT+U总能变化 (2/1098) c_chi 2014-04-09 2014-04-09 17:31:26 by 王凯0370
[MS] [已完结]MS中想让一个键旋转90度。 (1/963) huzi2359 2014-04-04 2014-04-09 16:25:20 by zhangdy
[MS] [已完结]薄膜建立的问题 (5/808) shixiuyang 2014-04-07 2014-04-09 15:54:26 by zique
[Vasp&Me ] [已完结]第一次用VASP,学了几天了,怎么用脚本来找合适的ENCUT,按照说明说总是出错 (5/1026) linda19918 2014-03-27 2014-04-09 15:47:39 by magicmonk
[Abinit] [已完结]拓扑绝缘体 (2/774) 国花1989 2013-11-06 2014-04-09 14:45:07 by 国花1989
[Vasp&Me ] [已完结]VASP优化的键角如何查看 (7/2291) xzz1007 2014-04-08 2014-04-09 14:43:39 by xzz1007
[热点前沿 ] [已完结]Alpha spin orbitals 和Beta spin orbitals (0/742) xllifan 2014-04-09 2014-04-09 06:05:09 by xllifan
[Vasp&Me ] [已完结]用VASP怎么样计算SnO和SnO2的形成焓呢?? (3/1019) hjl89 2014-01-17 2014-04-08 14:26:53 by Djing989228
[MS] [已完结][关贴]急求三聚相g-C3N4的CIF文件 (0/3541) yjchemwang 2014-04-08 2014-04-08 13:18:01 by yjchemwang
[MS] [已完结]建模…… (2/675) huzi2359 2014-04-07 2014-04-08 11:19:17 by huzi2359
[MS] [已完结]ms7.0安装完进入的时候直接停止运行是什么问题啊? (0/680) snoewin 2014-04-08 2014-04-08 11:03:16 by snoewin
[Abinit] [已完结]abini 计算总能抽样K点网格的收敛,有疑问请教!!! (1/418) zbo007 2014-04-06 2014-04-08 10:51:01 by zique
[热点前沿 ] [已完结]Eg和ΔEg的不同 (4/1356) 前沿材料 2014-04-06 2014-04-08 07:04:51 by userhung
[MS] [已完结]硅基磷灰石能带计算求助 (0/320) 迷茫小白兔 2014-04-07 2014-04-07 22:44:28 by 迷茫小白兔
[Vasp&Me ] [已完结]POTIM的含义 (1/1199) 问天麦饼 2014-03-28 2014-04-07 21:59:44 by liusj0228
[Vasp&Me ] [已完结]请教矩阵对角化问题 (3/894) nature617 2014-04-07 2014-04-07 21:13:52 by nature617
[Vasp&Me ] [已完结]我这个结构什么时候能够收敛?    ( 1 2 ) (12/1537) mengfc 2012-09-22 2014-04-07 11:08:47 by cuicui2397
[Siesta& ] [已完结]siesta声子计算问题 (3/901) ingkongyiye 2014-04-04 2014-04-06 14:59:51 by chuanghua304
[Vasp&Me ] [已完结]真空层厚度在vasp中哪个文件设置? (8/3399) 脑壳派 2013-08-15 2014-04-06 13:00:58 by linda19918
[Vasp&Me ] [已完结]vasp 中 NELECT的设置 (5/4082) xiaoluoj 2012-05-30 2014-04-06 07:08:37 by nfsex
[MS] [已完结]MS无法运行 (2/293) dreamer2013 2014-04-05 2014-04-05 21:07:35 by lq6865387
[Vasp&Me ] [已完结]编译vasp的lib时就出错,求指点    ( 1 2 3 ) (22/3389) qianbj2006 2011-11-23 2014-04-05 19:45:38 by ip0371
[Abinit] [已完结]abinit安装完成,运行不了!急急急! (3/917) zbo007 2014-04-03 2014-04-05 10:05:50 by userhung
[MS] [已完结]Dmol3用task里的energy计算单点能,应该取outmol里的哪个能量? (3/2229) qyyos 2014-04-04 2014-04-04 21:46:31 by liebegll
[Vasp&Me ] [已完结]菜鸟求INCAR文件 (0/506) 学员ZyYqLa 2014-04-04 2014-04-04 18:34:09 by zzw_dxj
[MS] [已完结]MS安装问题 (9/948) xxiao288 2013-09-04 2014-04-04 15:20:14 by jingjing1023
[MS] [已完结]MS模拟溶液体系,动力学模拟的时候分子只在原地很小的范围内运动,为什么? (0/226) Cherike 2014-04-04 2014-04-04 12:31:13 by Cherike
[Vasp&Me ] [已完结]计算Neutral defect的步骤 (0/345) 问天麦饼 2014-04-04 2014-04-04 12:04:08 by 问天麦饼
[Vasp&Me ] [已完结]vasp编译求助 (7/2023) intro987 2014-04-03 2014-04-04 10:55:47 by intro987
[Vasp&Me ] [已完结]关于两种材料结合面的VASP模拟 (6/1391) sungjen 2014-03-24 2014-04-04 09:54:04 by sungjen
[QE(Pwsc ] [已完结]QE GPU14.03 编译错误 (0/1285) xueshichuan 2014-04-03 2014-04-03 23:18:11 by xueshichuan
[Vasp&Me ] [已完结]VASP经过收敛测试之后的计算精度问题 (2/1033) 钢金术师 2014-04-03 2014-04-03 22:03:58 by 钢金术师
[QE(Pwsc ] [已完结]哪里能够下载Si.vbc.UPF文件? (5/1381) hexin1982 2014-03-11 2014-04-03 21:20:29 by dxcharlary
[Vasp&Me ] [已完结]结构优化出错 (1/346) 零下1℃ 2014-04-03 2014-04-03 20:47:14 by jondan
[Vasp&Me ] [已完结]对称性问题    ( 1 2 ) (11/1777) xj20120828 2014-04-01 2014-04-03 20:40:19 by xj20120828
[其他] [已完结]考研选择第一性原理方向怎么样? (8/2151) 凌云志123 2014-04-02 2014-04-03 20:10:18 by djl2008d
[MS] [已完结]MS软件怎么实现加热,保温,降温过程 (2/895) ahlongzh 2014-04-01 2014-04-03 15:11:49 by ahlongzh
[MS] [已完结]计算Cu表面能,为什么不随层数增加而减少?反而逐渐增加?    ( 1 2 ) (15/2350) supermicro 2011-07-18 2014-04-03 13:29:49 by LOST_
[Vasp&Me ] [已完结]N2化学势计算 求助各位大侠 (1/2446) lzlgcdc 2013-04-03 2014-04-03 12:38:55 by huanghh13
[MS] [已完结]YbF3和HoF3晶体结构,cif文件 (2/207) DANNY.SUE 2014-04-03 2014-04-03 11:16:02 by DANNY.SUE
[其他] [已完结]武汉理工大学有哪些老师是做理论计算,求指导 (4/924) 电池乐乐 2014-04-01 2014-04-03 10:12:50 by 电池乐乐
[MS] [已完结]碳纳米管中吸附位的问题 (1/468) 小虫_sang 2014-04-01 2014-04-03 10:00:39 by 小虫_sang
[Vasp&Me ] [已完结]vasp计算电荷密度图KPOINTS设置 (1/942) jiangge122 2014-04-02 2014-04-03 09:44:02 by hn19870519
[MS] [已完结]dmol3界面的参数怎么设置啊,以及几何优化的问题 (2/2397) qiaotang 2014-04-02 2014-04-02 23:18:02 by 卡开发发
[MS] [已完结]如何让计算离子从晶体内部扩散到表面的能量?    ( 1 2 ) (14/2597) 1164028932 2014-03-16 2014-04-02 23:00:36 by 卡开发发
[MS] [已完结]CNT建模问题 (2/549) 小虫_sang 2014-04-02 2014-04-02 21:04:52 by 小虫_sang
[Vasp&Me ] [已完结]B3LYP (0/232) wangjiang12 2014-04-02 2014-04-02 17:07:48 by wangjiang12
[MS] [已完结]关于吸收谱与电子结构的关系! (0/403) 西北偏北1092 2014-04-02 2014-04-02 16:52:08 by 西北偏北1092
[热点前沿 ] [已完结]关于合金结构表面建模问题 (6/861) voleyes 2013-07-21 2014-04-02 11:07:47 by 767550995
[MS] [已完结]有人研究硅表面吗 (0/146) sungjen 2014-04-02 2014-04-02 10:47:39 by sungjen
[MS] [已完结]关于放团簇的盒子的边长取多少合适的问题! (5/639) 小小鑫000 2014-04-01 2014-04-02 09:11:46 by aaq2800
[MS] [已完结]禁带宽度 (3/483) shixiuyang 2014-03-31 2014-04-02 09:05:53 by shixiuyang
[Vasp&Me ] [已完结]planar average charge density    ( 1 2 ) (11/2912) xiaoboy185 2011-10-14 2014-04-02 08:57:38 by fyuewen
[Vasp&Me ] [已完结]vasp 的NPT MD的有关问题 (1/2821) wangjiang12 2014-04-01 2014-04-02 08:21:12 by 嗨王and娜娜
[MS] [已完结]MS中建立气体分子模型 (2/2039) 竹海烂漫 2014-04-01 2014-04-02 08:16:56 by 嗨王and娜娜
[QE(Pwsc ] [已完结]QuantumEspresso能做GW计算吗?    ( 1 2 ) (10/3019) lchchl 2014-03-28 2014-04-01 22:30:46 by liqizuiyang
[MS] [已完结]U值对晶胞参数的影响的研究 (6/1411) yangyangwlhx 2014-03-31 2014-04-01 20:22:31 by 卡开发发
[Vasp&Me ] [已完结]有没有中南大学江勇教授的学生 (0/2661) sungjen 2014-04-01 2014-04-01 19:58:11 by sungjen
[MS] [已完结]关于MS构建不同材料的不同指数界面 (1/517) sungjen 2014-03-28 2014-04-01 17:38:49 by sungjen
[Vasp&Me ] [已完结]vasp INCAR file 中,各参数设置的顺序没有特殊要求吧? (3/564) fangyongxinxi 2011-11-17 2014-04-01 17:24:18 by 葵cc_
[MS] [已完结]请教关于LST/QST的问题 (1/1295) gong_107 2014-04-01 2014-04-01 16:50:46 by liebegll
[热点前沿 ] [已完结]关于pt表面的吸附问题 (5/1624) dongabcde 2014-03-31 2014-04-01 16:37:45 by dongabcde
[MS] [已完结]castep加U结构优化失败 请前辈指点 (5/1174) yangyangwlhx 2014-03-19 2014-04-01 16:00:41 by yangyangwlhx
[MS] [已完结]计算能带结构,高对称点的选择    ( 1 2 ) (14/2690) yangyangwlhx 2014-03-28 2014-04-01 16:00:07 by yangyangwlhx
[其他] [已完结]Origin作图求助 (0/272) 泽润东方 2014-04-01 2014-04-01 14:33:00 by 泽润东方
[Wien2k& ] [已完结]wien2k 新手求助,commond not found (1/532) renzhi2010 2014-02-10 2014-04-01 11:08:33 by 200909140505
[MS] [已完结]求助大神,谁有孔雀石的原子坐标问题二,我用分子力场对Al2O3进行分子优化 (0/116) guo535388 2014-04-01 2014-04-01 10:53:31 by guo535388
[MS] [已完结]如何使用MS建立奥氏体晶体结构? (0/603) xsyhouyang 2014-04-01 2014-04-01 09:48:30 by xsyhouyang
[MS] [已完结]effective core potential计算铝的氢化物的结构参数 (4/524) MDeFF2012 2014-03-31 2014-04-01 09:26:12 by 卡开发发
[Vasp&Me ] [已完结]有关晶格常数的问题 (1/362) 钢金术师 2014-03-30 2014-03-31 18:50:25 by 钢金术师
[Abinit] [已完结]abinit计算结果,单位换算求助!!! (1/608) zbo007 2014-03-31 2014-03-31 17:57:15 by stractor
[其他] [已完结]怎么算材料的功函数和发射电流 (2/663) lxf小默 2014-03-28 2014-03-31 17:03:39 by lxf小默
[MS] [已完结]请问用MS中CASTEP计算弹性常数,可以加压力和改变温度吗? (6/1669) yifanxiaoyu 2014-03-27 2014-03-31 14:43:24 by yifanxiaoyu
[MS] [已完结]AlO1.2的生成焓怎么计算,主要是下标不是整数,求指导! (0/404) 真诚学者 2014-03-31 2014-03-31 13:46:00 by 真诚学者
[MS] [已完结]CASTEP里的高斯能带展宽值在哪设置?我怎么找不到 (3/789) ansysabaqus 2014-03-29 2014-03-31 13:14:40 by 卡开发发
[Vasp&Me ] [已完结]如何用VASP进行B3LYP计算 (0/1696) wangjiang12 2014-03-31 2014-03-31 12:47:09 by wangjiang12
[MS] [已完结]谁知道Hf3N4的尖晶石结构怎么建立啊?坐标和晶格常数等参数都是多少啊? (0/552) huanghh13 2014-03-31 2014-03-31 10:02:30 by huanghh13
[MS] [已完结]请问MS画晶体图 添加原子时 怎么确定原子的a b c值? (7/2336) yearn1988 2011-06-13 2014-03-31 07:23:25 by xzy401633
[QE(Pwsc ] [已完结]自旋多样性和frequency analysis (0/357) 骑英奔腾 2014-03-30 2014-03-30 21:52:52 by 骑英奔腾
[Vasp&Me ] [已完结][关贴]阅读文献中的single atom和isolated atom有什么区别?? (7/847) purplesdd 2014-03-26 2014-03-30 19:55:18 by purplesdd
[MS] [已完结]掺杂问题 (0/444) Madlife 2014-03-30 2014-03-30 16:30:42 by Madlife
[QE(Pwsc ] [已完结]pwscf4.3.2画能带图    ( 1 2 ) (14/3285) lbbz323 2011-11-02 2014-03-30 14:47:05 by firefly91
[热点前沿 ] [已完结]请问如何画出这样的电子密度图?谢谢 (8/2233) xiaobin827 2014-03-23 2014-03-30 14:23:28 by 梦断狮城
[Vasp&Me ] [已完结]dftb+紧束缚近似方法计算适合于计算什么 (0/1598) wangjiang12 2014-03-30 2014-03-30 13:02:24 by wangjiang12
[MS] [已完结]带隙修正、xRD精修都是为了和实验结果相符合 (0/236) 烁烁88 2014-03-29 2014-03-29 21:11:39 by 烁烁88
[Vasp&Me ] [已完结]晶格常数优化时,POSCAR里的应该怎么改啊 (1/1508) 人人余yan 2014-03-29 2014-03-29 19:47:52 by 人人余yan
[其他] [已完结]DFTB+能实现加压结构优化吗? (2/492) wangjiang12 2014-03-29 2014-03-29 18:21:37 by wangjiang12
[Vasp&Me ] [已完结]请问有谁画过这种效果的Graphene Brillouin Zone?用的是啥工具? (0/286) chuanghua304 2014-03-29 2014-03-29 14:29:25 by chuanghua304
[QE(Pwsc ] [已完结]QE_GPU加速的使用范围 (1/1267) xueshichuan 2014-03-24 2014-03-29 14:07:10 by goldxmc
[其他] [已完结]通过热运输性质原理模拟得到的材料比热是否已经考虑了相变问题 (0/292) 月夜之光 2014-03-29 2014-03-29 12:55:24 by 月夜之光
[MS] [已完结]Label "calculate_hirshfeld" not in keyword list (1/525) pingping6396 2013-05-26 2014-03-29 11:00:19 by lll0413
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